Mol:Enterocin
From Metabolomics.JP
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− | Copyright: ARM project http://www. | + | Copyright: ARM project http://www.metabolomics.jp/ |
32 36 0 0 0 0 0 0 0 0999 V2000 | 32 36 0 0 0 0 0 0 0 0999 V2000 | ||
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6 1 2 0 | 6 1 2 0 | ||
1 2 1 0 | 1 2 1 0 | ||
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7 8 1 0 | 7 8 1 0 | ||
7 9 2 0 | 7 9 2 0 | ||
− | 10 11 1 | + | 10 11 1 1 |
− | + | 12 11 1 1 | |
− | + | 13 12 1 1 | |
13 14 1 0 | 13 14 1 0 | ||
14 15 1 0 | 14 15 1 0 | ||
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26 31 1 0 | 26 31 1 0 | ||
31 32 1 0 | 31 32 1 0 | ||
− | S SKP | + | S SKP 9 |
− | ID Enterocin | + | AUTODRAW FALSE |
− | KNApSAcK_ID C00018081 | + | ID Enterocin |
− | NAME Enterocin | + | KNApSAcK_ID C00018081 |
− | CAS_RN 59678-46-5 | + | NAME Enterocin |
+ | CAS_RN 59678-46-5 | ||
FORMULA C22H20O10 | FORMULA C22H20O10 | ||
EXACTMASS 444.10564686 | EXACTMASS 444.10564686 |
Latest revision as of 16:36, 5 January 2012
Copyright: ARM project http://www.metabolomics.jp/ 32 36 0 0 0 0 0 0 0 0999 V2000 1.0828 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -0.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 2.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 1.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 1.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -2.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -2.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -1.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -2.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 10 11 1 1 12 11 1 1 13 12 1 1 13 14 1 0 14 15 1 0 15 10 1 0 8 14 1 0 8 16 1 0 16 12 1 0 16 17 1 0 14 18 1 0 12 19 1 0 16 20 1 0 20 21 2 0 20 22 1 0 22 10 1 0 15 23 1 0 13 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 24 1 0 28 30 2 0 26 31 1 0 31 32 1 0 S SKP 9 AUTODRAW FALSE ID Enterocin KNApSAcK_ID C00018081 NAME Enterocin CAS_RN 59678-46-5 FORMULA C22H20O10 EXACTMASS 444.10564686 AVERAGEMASS 444.3882 SMILES COC(=C5)C=C(OC(=O)5)C(C(O)41)C(O)(C3)C(O)(C(=O)OC3C(O)4)C(C(=O)c(c2)cccc2)1 M END